GENERAL INFO

Title: /CO2-activation-5H2O PdMLPt(111)-(3x3)-near-K-OH-5H2O-Clean
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59932
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: H9KO5Pd9Pt36
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 498.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.416500091
b = 8.416500091457813
c = 30.162700653
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pt 10.00
Pd 10.00
K 9.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.416500091
b = 8.416500091457813
c = 30.162700653
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pt 10.00
Pd 10.00
K 9.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4 4 1
0 0 0

JOB |

Gibbs energy: -332.20633340 eV
E0: -332.17861890 eV
dE: 0.0003440188 eV
E-fermi: 0.7877 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License